4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 457644
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C19H27N3O3/c1-21(7-8-25-2)11-16-9-17(14-23)13-22(12-16)19(24)18-5-3-15(10-20)4-6-18/h3-6,16-17,23H,7-9,11-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UBIXOACODKMJLT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]benzonitrile
• 别名: 4-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-piperidinyl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7111776
• LogD (pH = 7.4): -1.2237337
• Log P: 0.57917345
• 摩尔折射率: 98.1667 cm^3
• 极化性: 37.362892 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -2.12
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7